N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C14H16F3N3OS — CID 728675

IUPACN-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)(C)C)n1
InChIInChI=1S/C14H16F3N3OS/c1-8-5-10(14(15,16)17)9(6-18)12(19-8)22-7-11(21)20-13(2,3)4/h5H,7H2,1-4H3,(H,20,21)
InChIKeyJIGREOAFYCOJOD-UHFFFAOYSA-N
MW331.36 g/mol
LogP3.29
Rot. Bonds3

About N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 728675) has the molecular formula C14H16F3N3OS and a molecular weight of 331.36 g/mol. Its IUPAC name is N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID728675
Molecular FormulaC14H16F3N3OS
Molecular Weight331.36 g/mol
Exact Mass331.10
IUPAC NameN-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)(C)C)n1
InChIInChI=1S/C14H16F3N3OS/c1-8-5-10(14(15,16)17)9(6-18)12(19-8)22-7-11(21)20-13(2,3)4/h5H,7H2,1-4H3,(H,20,21)
InChIKeyJIGREOAFYCOJOD-UHFFFAOYSA-N
XLogP3.29
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 728675) is N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is JIGREOAFYCOJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3OS/c1-8-5-10(14(15,16)17)9(6-18)12(19-8)22-7-11(21)20-13(2,3)4/h5H,7H2,1-4H3,(H,20,21).
What are the key properties of N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 331.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 728675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).